A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error
A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error
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Hartree-Fock理论的简单有效的色散校正（2）：结合基组叠加误差的几何校正
DOI：
10.1016/j.bmcl.2015.08.008
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发表时间：
2016
影响因子：
2.7
通讯作者：
Hiroshi Chuman
中科院分区：
文献类型：
--
作者：
Tatsusada Yoshida;Takahisa Hayashi;Akira Mashima;Hiroshi Chuman
计算机辅助药物发现中最具挑战性的问题之一是准确预测配体与蛋白质之间的结合能。在Hartree-Fock（HF）理论框架下，为了准确估计净结合能ΔEbindin，需要估计两个额外的能量项：色散相互作用能（Edisp）和基组叠加误差（BSSE）。我们以前报道了一个简单而有效的色散校正，Edisp，Hartree-Fock理论（HF-Dtq）。本文将Kruse和格里姆提出的估计BSSE的近似方法--几何平衡修正（gCP）引入到HF-Dtq（HF-Dtq-gCP）中。确定Edisp（Dtq）和BSSE（gCP）项的相对权重，以重现用CCSD（T）/CBS或/aug-cc-pVTZ（HF-Dtq-gCP（scaled））计算的Δ Ebind。通过将小的非共价复合物的ΔEbind（CCSD（T）-bCP）作为"金标准“，将HF-Dtq-gCP（缩放的）的性能与B3 LYP-D3（BJ）-bCP（具有Boys和Bernadi平衡校正（bCP）的色散校正的B3 LYP）的性能进行比较。作为关键试验，将HF-Dtq-gCP（缩放）/6- 31 G（d）和B3 LYP-D3（BJ）-bCP/6- 31 G（d）应用于HIV-1蛋白酶及其强效抑制剂KNI-10033的复合物模型。目前的结果表明，HF-Dtq-gCP（缩放）是一个有用的和强大的补救措施，准确和迅速预测之间的配体和蛋白质的Δ Ebind，虽然它是一个简单的校正程序。
One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy ΔEbindin the framework of the Hartree–Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction,Edisp, to the Hartree–Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq(HF-Dtq-gCP). The relative weights of theEdisp(Dtq) and BSSE (gCP) terms were determined to reproduce ΔEbindcalculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking ΔEbind(CCSD(T)-bCP) of small non-covalent complexes as ‘a golden standard’. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting ΔEbindbetween a ligand and a protein, albeit it is a simple correction procedure.